NP-MRD: Showing NP-Card for methyl 2-[(1r,2s,5r,6r,10s,13r,14s,15r,18s,19s)-14-(acetyloxy)-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁸]nonadec-11-en-19-yl]acetate (NP0247888)

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Record Information

Version

2.0

Created at

2022-09-07 09:54:04 UTC

Updated at

2022-09-07 09:54:04 UTC

NP-MRD ID

NP0247888

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(1r,2s,5r,6r,10s,13r,14s,15r,18s,19s)-14-(acetyloxy)-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁸]nonadec-11-en-19-yl]acetate

Description

Thaimoluccensin B belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. methyl 2-[(1r,2s,5r,6r,10s,13r,14s,15r,18s,19s)-14-(acetyloxy)-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁸]nonadec-11-en-19-yl]acetate is found in Xylocarpus moluccensis. Based on a literature review very few articles have been published on Thaimoluccensin B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072211542D          

 39 44  0  0  1  0            999 V2000
   -1.4527   -4.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -3.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -2.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -2.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -1.9531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0469   -1.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0498   -2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -0.8524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0171   -0.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -0.2323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3509    0.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446   -1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662   -1.1357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9416   -0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7632   -0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386    0.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094   -1.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -1.9591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9803   -2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -2.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875   -3.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386   -4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780   -3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -1.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1587   -2.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -1.7354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2944   -1.6772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4098   -2.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0353    0.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    0.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  2  0  0  0  0
 22 28  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 33  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  1  0  0  0
 13 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END


  Mrv1652309072211542D          

 39 44  0  0  1  0            999 V2000
   -1.4527   -4.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -3.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -2.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -2.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -1.9531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0469   -1.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0498   -2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -0.8524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0171   -0.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -0.2323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3509    0.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446   -1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662   -1.1357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9416   -0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7632   -0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386    0.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094   -1.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -1.9591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9803   -2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -2.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875   -3.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386   -4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780   -3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -1.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1587   -2.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -1.7354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2944   -1.6772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4098   -2.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0353    0.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    0.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  2  0  0  0  0
 22 28  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 33  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  1  0  0  0
 13 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0247888

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1[C@]2(C)CO[C@@]3(O)[C@]1(C)[C@H]1CC[C@]4(C)[C@@H](CC(=O)O[C@H]4C4=COC=C4)C1=C[C@@]3(O)[C@H]2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O10/c1-15(30)38-24-26(3)14-37-29(34)27(4,20(26)11-21(31)35-5)18-6-8-25(2)19(17(18)12-28(24,29)33)10-22(32)39-23(25)16-7-9-36-13-16/h7,9,12-13,18-20,23-24,33-34H,6,8,10-11,14H2,1-5H3/t18-,19-,20-,23-,24-,25+,26-,27+,28+,29-/m0/s1

> <INCHI_KEY>
YAHGGOMMTCUKNA-FDWGUHTBSA-N

> <FORMULA>
C29H36O10

> <MOLECULAR_WEIGHT>
544.597

> <EXACT_MASS>
544.230847359

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
64.25088899078341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1R,2S,5R,6R,10S,13R,14S,15R,18S,19S)-14-(acetyloxy)-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0^{2,11}.0^{5,10}.0^{13,18}]nonadec-11-en-19-yl]acetate

> <JCHEM_LOGP>
1.7021960859999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.434773248003808

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.493612615052225

> <JCHEM_PKA_STRONGEST_BASIC>
-2.874382268865207

> <JCHEM_POLAR_SURFACE_AREA>
141.73000000000002

> <JCHEM_REFRACTIVITY>
133.6758

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1R,2S,5R,6R,10S,13R,14S,15R,18S,19S)-14-(acetyloxy)-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0^{2,11}.0^{5,10}.0^{13,18}]nonadec-11-en-19-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.712  -7.485   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.232  -7.060   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.860  -5.565   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.968  -4.496   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.620  -5.140   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.992  -3.646   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.088  -2.454   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.093  -3.983   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.961  -1.485   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.453  -1.249   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.229  -1.591   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.765  -1.695   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.531  -0.434   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.522   1.106   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.151  -0.583   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.937  -1.981   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.470  -2.120   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.358  -0.861   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.891  -1.001   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.779   0.258   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.538  -2.398   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.650  -3.657   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.297  -5.055   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.807  -5.354   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.990  -6.883   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.592  -7.529   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.546  -6.399   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.117  -3.518   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.763  -4.916   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.229  -4.776   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.695  -4.637   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.049  -3.239   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.416  -3.131   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.632  -4.656   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.921  -0.603   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.066   0.678   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.471   0.579   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.153  -0.802   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.325   1.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   33                                                  
CONECT    7    6    8    9   35                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   33                                             
CONECT   12   11                                                            
CONECT   13   11   14   15   35                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   32                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23                                                       
CONECT   28   22   17   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   16   33                                                  
CONECT   33   32    6   11   34                                             
CONECT   34   33                                                            
CONECT   35   13    7   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₀

Average Mass

544.5970 Da

Monoisotopic Mass

544.23085 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1[C@]2(C)CO[C@@]3(O)[C@]1(C)[C@H]1CC[C@]4(C)[C@@H](CC(=O)O[C@H]4C4=COC=C4)C1=C[C@@]3(O)[C@H]2OC(C)=O

InChI Identifier

InChI=1S/C29H36O10/c1-15(30)38-24-26(3)14-37-29(34)27(4,20(26)11-21(31)35-5)18-6-8-25(2)19(17(18)12-28(24,29)33)10-22(32)39-23(25)16-7-9-36-13-16/h7,9,12-13,18-20,23-24,33-34H,6,8,10-11,14H2,1-5H3/t18-,19-,20-,23-,24-,25+,26-,27+,28+,29-/m0/s1

InChI Key

YAHGGOMMTCUKNA-FDWGUHTBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xylocarpus moluccensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
12-hydroxysteroid
Hydroxysteroid
12-alpha-hydroxysteroid
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Delta valerolactone
Delta_valerolactone
Monosaccharide
Oxane
Pyran
Tertiary alcohol
Cyclic alcohol
Heteroaromatic compound
Furan
Methyl ester
Carboxylic acid ester
Lactone
Hemiacetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Alcohol
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26627217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56680328

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[(1r,2s,5r,6r,10s,13r,14s,15r,18s,19s)-14-(acetyloxy)-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁸]nonadec-11-en-19-yl]acetate (NP0247888)

MOL for NP0247888 (methyl 2-[(1r,2s,5r,6r,10s,13r,14s,15r,18s,19s)-14-(acetyloxy)-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁸]nonadec-11-en-19-yl]acetate)

3D MOL for NP0247888 (methyl 2-[(1r,2s,5r,6r,10s,13r,14s,15r,18s,19s)-14-(acetyloxy)-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁸]nonadec-11-en-19-yl]acetate)

3D SDF for NP0247888 (methyl 2-[(1r,2s,5r,6r,10s,13r,14s,15r,18s,19s)-14-(acetyloxy)-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁸]nonadec-11-en-19-yl]acetate)

3D-SDF for NP0247888 (methyl 2-[(1r,2s,5r,6r,10s,13r,14s,15r,18s,19s)-14-(acetyloxy)-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁸]nonadec-11-en-19-yl]acetate)

PDB for NP0247888 (methyl 2-[(1r,2s,5r,6r,10s,13r,14s,15r,18s,19s)-14-(acetyloxy)-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁸]nonadec-11-en-19-yl]acetate)

3D PDB for NP0247888 (methyl 2-[(1r,2s,5r,6r,10s,13r,14s,15r,18s,19s)-14-(acetyloxy)-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁸]nonadec-11-en-19-yl]acetate)

SMILES for NP0247888 (methyl 2-[(1r,2s,5r,6r,10s,13r,14s,15r,18s,19s)-14-(acetyloxy)-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁸]nonadec-11-en-19-yl]acetate)

INCHI for NP0247888 (methyl 2-[(1r,2s,5r,6r,10s,13r,14s,15r,18s,19s)-14-(acetyloxy)-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁸]nonadec-11-en-19-yl]acetate)

Structure for NP0247888 (methyl 2-[(1r,2s,5r,6r,10s,13r,14s,15r,18s,19s)-14-(acetyloxy)-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁸]nonadec-11-en-19-yl]acetate)

3D Structure for NP0247888 (methyl 2-[(1r,2s,5r,6r,10s,13r,14s,15r,18s,19s)-14-(acetyloxy)-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁸]nonadec-11-en-19-yl]acetate)